scholarly journals Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation

2020 ◽  
Vol 16 (6) ◽  
pp. 3799-3806 ◽  
Author(s):  
Seyed Hossein Jamali ◽  
André Bardow ◽  
Thijs J. H. Vlugt ◽  
Othonas A. Moultos
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Diffusion Coefficients ◽  
Finite Size ◽  
Mutual Diffusion ◽  
Dynamics Simulation ◽  
Multicomponent Mixtures ◽  
Finite Size Corrections

A Molecular Dynamics Simulation of Molten (Li-Rb)Cl Implying the Chemla Effect of Mobilities

1980 ◽  
Vol 35 (5) ◽  
pp. 493-499 ◽  
Author(s):  
Isao Okada ◽  
Ryuzo Takagi ◽  
Kazutaka Kawamura
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Diffusion Coefficients ◽  
Strong Correlation ◽  
Pair Correlation ◽  
The Self ◽  
Dynamics Simulation ◽  
Self Diffusion ◽  
Pure Salt ◽  
Dynamics Simulations

Abstract A new transport property, the self-exchange velocity (SEV) of neighbouring unlike ions, has been evaluated from molecular dynamics simulations of molten LiCl, RbCl and LiRbCl2 at 1100 K and the mixture at 750 K. From the increase of the SEV's in the order Rb+ (pure salt) <Li+ (mixture) < Rb+ (mixture) < Li+ (pure salt), it is conjectured that there is a strong correlation between the SEV’s and the internal mobilities. An interpretation of the Chemla effect in its dependence on temperature is given. The pair correlation functions and the self-diffusion coefficients are also calculated and discussed.

Molecular Dynamics Simulation of Al2O3-SiC Interface

2011 ◽  
Vol 697-698 ◽  
pp. 192-197 ◽  
Author(s):  
Ting Ting Zhou ◽  
Chuan Zhen Huang ◽  
Han Lian Liu ◽  
Bin Zou ◽  
Hong Tao Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interfacial Energy ◽  
Diffusion Coefficients ◽  
Diffusion Mechanism ◽  
Dynamics Simulation ◽  
Interface Model ◽  
Relationship Of ◽  
The Relationship ◽  
And Diffusion

The interfacial energy and diffusion phenomenon of the Al2O3(012)-SiC (011) interface model are studied based on molecular dynamics. The interfacial energy increases firstly until reaches its maximum 0.459J/m2at the temperature of 1500K and then decreases. The relationship of diffusion coefficients for each kind of atoms is C>Si>O>Al. Diffusion coefficients of atoms increase at first and then decrease as the temperature goes up. This indicates the diffusion mechanism has been changed during the temperature rising process.

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